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ID: ALA3144657
Max Phase: Preclinical
Molecular Formula: C14H15N3O
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1[nH]c2c(cnc3ccccc32)c1=O
Standard InChI: InChI=1S/C14H15N3O/c1-2-3-8-17-14(18)11-9-15-12-7-5-4-6-10(12)13(11)16-17/h4-7,9,16H,2-3,8H2,1H3
Standard InChI Key: MVQSYQAIVUCURA-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3 1749 Activities
Phosphodiesterase 4 3344 Activities
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Associated Targets(non-human)
Phosphodiesterase 4 578 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 241.29 | Molecular Weight (Monoisotopic): 241.1215 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.14 | CX LogP: 3.31 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.83 |
References
| 1. Crespo MI, Gràcia J, Puig C, Vega A, Bou J, Beleta J, Doménech T, Ryder H, Segarra V, Palacios JM.. (2000) Synthesis and biological evaluation of 2,5-dihydropyrazol., 10 (23): [PMID:11128646] [10.1016/s0960-894x(00)00548-5] |
Source
Source(1):